4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide

C21H16N4S — CID 144717014

IUPAC4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S
InChIInChI=1S/C21H16N4S/c22-21(23)17-3-1-15(12-20(17)26)14-2-4-19-18(11-14)16(7-10-25-19)13-5-8-24-9-6-13/h1-12,26H,(H3,22,23)
InChIKeyWGDGMLVNNBGMTO-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.54
Rot. Bonds3

About 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide

4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide (PubChem CID 144717014) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide
PubChem CID144717014
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S
InChIInChI=1S/C21H16N4S/c22-21(23)17-3-1-15(12-20(17)26)14-2-4-19-18(11-14)16(7-10-25-19)13-5-8-24-9-6-13/h1-12,26H,(H3,22,23)
InChIKeyWGDGMLVNNBGMTO-UHFFFAOYSA-N
XLogP4.54
TPSA75.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-pyridin-4-ylquinolin-6-yl)-1H-pyridin-2-one
CID 59860082
6-methylquinoline-4-carboximidamide
CID 83677821
5-(4-pyridin-4-ylquinolin-6-yl)pyridine-3-sulfonamide
CID 25121265
4-(2-carbamimidoyl-4-pyridinyl)pyridine-2-carboximidamide;dihydrochloride
CID 19988643
4,6-bis(4-chlorophenyl)quinoline
CID 11187194
4-methyl-2-sulfanylbenzenecarboximidamide
CID 142196477
6-(4-pyridin-4-ylquinolin-6-yl)-3,4-dihydro-1H-quinolin-2-one
CID 59860167
6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline
CID 59860126
3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine
CID 90976310
2-amino-N-(2-hydroxyethyl)-5-(4-pyridin-4-ylquinolin-6-yl)pyridine-3-sulfonamide
CID 59860121
6-(3H-imidazo[4,5-c]pyridin-2-yl)-4-pyridin-4-ylquinoline
CID 59860180
2-amino-N-pyridin-4-yl-5-(4-pyridin-4-ylquinolin-6-yl)pyridine-3-sulfonamide
CID 59860011

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide?
The IUPAC name of 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide (CID 144717014) is 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide.
What is the SMILES notation for 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide?
The canonical SMILES for 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S.
What is the InChIKey of 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide?
The InChIKey is WGDGMLVNNBGMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c22-21(23)17-3-1-15(12-20(17)26)14-2-4-19-18(11-14)16(7-10-25-19)13-5-8-24-9-6-13/h1-12,26H,(H3,22,23).
What are the key properties of 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide?
4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide has a molecular weight of 356.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-4-ylquinolin-6-yl)-2-sulfanylbenzenecarboximidamide is sourced from PubChem (CID 144717014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).